USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 356 hydrogens (64 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 35 MET CE :methyl 180:sc= -0.0178 (180deg=0) USER MOD Set 1.2: A 102 23Y OB3 : rot -28:sc= 1.41 USER MOD Single : A 1 ASP N :NH3+ -174:sc= 0 (180deg=-0.0117) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.079) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 101 23Y OB3 : rot 180:sc= 0 USER MOD Single : A 101 23Y OC2 : rot 180:sc= 0 USER MOD Single : A 101 23Y OC4 : rot -150:sc= 0 USER MOD Single : A 101 23Y OE2 : rot 180:sc= 0 USER MOD Single : A 101 23Y OF2 : rot 180:sc= 0 USER MOD Single : A 101 23Y OF3 : rot -170:sc= 0 USER MOD Single : A 101 23Y OF4 : rot 180:sc= 0 USER MOD Single : A 101 23Y OF6 : rot 26:sc= 0.00372 USER MOD Single : A 102 23Y OC2 : rot 180:sc= 0 USER MOD Single : A 102 23Y OC4 : rot 180:sc= 0 USER MOD Single : A 102 23Y OE2 : rot -91:sc= 0.181 USER MOD Single : A 102 23Y OF2 : rot 180:sc= 0 USER MOD Single : A 102 23Y OF3 : rot 63:sc= 0 USER MOD Single : A 102 23Y OF4 : rot 180:sc= 0 USER MOD Single : A 102 23Y OF6 : rot -31:sc= 0.00367 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 22.716 38.013 11.835 1.00 0.00 N ATOM 2 CA ASP A 1 21.655 37.097 11.327 1.00 0.00 C ATOM 3 C ASP A 1 21.707 36.848 9.784 1.00 0.00 C ATOM 4 O ASP A 1 21.795 35.687 9.380 1.00 0.00 O ATOM 5 CB ASP A 1 20.275 37.579 11.830 1.00 0.00 C ATOM 6 CG ASP A 1 20.098 37.405 13.332 1.00 0.00 C ATOM 7 OD1 ASP A 1 19.814 36.276 13.776 1.00 0.00 O ATOM 8 OD2 ASP A 1 20.328 38.386 14.066 1.00 0.00 O ATOM 0 H1 ASP A 1 22.677 38.047 12.874 1.00 0.00 H new ATOM 0 H2 ASP A 1 23.649 37.665 11.534 1.00 0.00 H new ATOM 0 H3 ASP A 1 22.563 38.968 11.452 1.00 0.00 H new ATOM 0 HA ASP A 1 21.846 36.107 11.741 1.00 0.00 H new ATOM 0 HB2 ASP A 1 20.148 38.631 11.574 1.00 0.00 H new ATOM 0 HB3 ASP A 1 19.492 37.027 11.311 1.00 0.00 H new ATOM 15 N ALA A 2 21.669 37.889 8.922 1.00 0.00 N ATOM 16 CA ALA A 2 21.705 37.704 7.442 1.00 0.00 C ATOM 17 C ALA A 2 23.096 37.351 6.814 1.00 0.00 C ATOM 18 O ALA A 2 23.167 36.424 6.003 1.00 0.00 O ATOM 19 CB ALA A 2 21.071 38.961 6.816 1.00 0.00 C ATOM 0 H ALA A 2 21.614 38.864 9.218 1.00 0.00 H new ATOM 0 HA ALA A 2 21.135 36.804 7.209 1.00 0.00 H new ATOM 0 HB1 ALA A 2 21.076 38.869 5.730 1.00 0.00 H new ATOM 0 HB2 ALA A 2 20.044 39.064 7.166 1.00 0.00 H new ATOM 0 HB3 ALA A 2 21.644 39.841 7.108 1.00 0.00 H new ATOM 25 N GLU A 3 24.183 38.068 7.165 1.00 0.00 N ATOM 26 CA GLU A 3 25.555 37.749 6.675 1.00 0.00 C ATOM 27 C GLU A 3 26.254 36.631 7.515 1.00 0.00 C ATOM 28 O GLU A 3 26.145 36.557 8.746 1.00 0.00 O ATOM 29 CB GLU A 3 26.419 39.040 6.660 1.00 0.00 C ATOM 30 CG GLU A 3 26.189 39.967 5.442 1.00 0.00 C ATOM 31 CD GLU A 3 27.016 41.238 5.506 1.00 0.00 C ATOM 32 OE1 GLU A 3 28.241 41.170 5.271 1.00 0.00 O ATOM 33 OE2 GLU A 3 26.444 42.308 5.797 1.00 0.00 O ATOM 0 H GLU A 3 24.145 38.875 7.787 1.00 0.00 H new ATOM 0 HA GLU A 3 25.456 37.359 5.662 1.00 0.00 H new ATOM 0 HB2 GLU A 3 26.218 39.605 7.570 1.00 0.00 H new ATOM 0 HB3 GLU A 3 27.471 38.756 6.688 1.00 0.00 H new ATOM 0 HG2 GLU A 3 26.433 39.426 4.528 1.00 0.00 H new ATOM 0 HG3 GLU A 3 25.132 40.229 5.385 1.00 0.00 H new ATOM 40 N PHE A 4 27.021 35.783 6.813 1.00 0.00 N ATOM 41 CA PHE A 4 27.747 34.636 7.420 1.00 0.00 C ATOM 42 C PHE A 4 29.105 35.095 8.042 1.00 0.00 C ATOM 43 O PHE A 4 29.927 35.734 7.378 1.00 0.00 O ATOM 44 CB PHE A 4 27.977 33.540 6.337 1.00 0.00 C ATOM 45 CG PHE A 4 26.712 32.874 5.758 1.00 0.00 C ATOM 46 CD1 PHE A 4 26.155 31.746 6.371 1.00 0.00 C ATOM 47 CD2 PHE A 4 26.100 33.405 4.617 1.00 0.00 C ATOM 48 CE1 PHE A 4 25.002 31.161 5.850 1.00 0.00 C ATOM 49 CE2 PHE A 4 24.944 32.824 4.102 1.00 0.00 C ATOM 50 CZ PHE A 4 24.397 31.701 4.717 1.00 0.00 C ATOM 0 H PHE A 4 27.161 35.866 5.806 1.00 0.00 H new ATOM 0 HA PHE A 4 27.142 34.222 8.227 1.00 0.00 H new ATOM 0 HB2 PHE A 4 28.537 33.985 5.514 1.00 0.00 H new ATOM 0 HB3 PHE A 4 28.607 32.761 6.767 1.00 0.00 H new ATOM 0 HD1 PHE A 4 26.620 31.327 7.251 1.00 0.00 H new ATOM 0 HD2 PHE A 4 26.527 34.271 4.133 1.00 0.00 H new ATOM 0 HE1 PHE A 4 24.577 30.289 6.325 1.00 0.00 H new ATOM 0 HE2 PHE A 4 24.472 33.244 3.226 1.00 0.00 H new ATOM 0 HZ PHE A 4 23.503 31.248 4.315 1.00 0.00 H new ATOM 60 N ARG A 5 29.343 34.752 9.319 1.00 0.00 N ATOM 61 CA ARG A 5 30.637 35.041 10.000 1.00 0.00 C ATOM 62 C ARG A 5 31.648 33.872 9.768 1.00 0.00 C ATOM 63 O ARG A 5 31.374 32.715 10.104 1.00 0.00 O ATOM 64 CB ARG A 5 30.394 35.287 11.517 1.00 0.00 C ATOM 65 CG ARG A 5 29.637 36.583 11.912 1.00 0.00 C ATOM 66 CD ARG A 5 30.492 37.868 11.910 1.00 0.00 C ATOM 67 NE ARG A 5 29.676 39.026 12.382 1.00 0.00 N ATOM 68 CZ ARG A 5 29.129 39.974 11.613 1.00 0.00 C ATOM 69 NH1 ARG A 5 29.257 40.029 10.310 1.00 0.00 N ATOM 70 NH2 ARG A 5 28.421 40.901 12.194 1.00 0.00 N ATOM 0 H ARG A 5 28.662 34.274 9.909 1.00 0.00 H new ATOM 0 HA ARG A 5 31.072 35.945 9.574 1.00 0.00 H new ATOM 0 HB2 ARG A 5 29.838 34.437 11.912 1.00 0.00 H new ATOM 0 HB3 ARG A 5 31.362 35.295 12.017 1.00 0.00 H new ATOM 0 HG2 ARG A 5 28.801 36.720 11.226 1.00 0.00 H new ATOM 0 HG3 ARG A 5 29.213 36.449 12.907 1.00 0.00 H new ATOM 0 HD2 ARG A 5 31.361 37.738 12.556 1.00 0.00 H new ATOM 0 HD3 ARG A 5 30.868 38.063 10.906 1.00 0.00 H new ATOM 0 HE ARG A 5 29.521 39.101 13.387 1.00 0.00 H new ATOM 0 HH11 ARG A 5 29.802 39.319 9.821 1.00 0.00 H new ATOM 0 HH12 ARG A 5 28.812 40.782 9.785 1.00 0.00 H new ATOM 0 HH21 ARG A 5 28.298 40.889 13.206 1.00 0.00 H new ATOM 0 HH22 ARG A 5 27.990 41.638 11.636 1.00 0.00 H new ATOM 84 N HIS A 6 32.821 34.192 9.203 1.00 0.00 N ATOM 85 CA HIS A 6 33.909 33.204 8.962 1.00 0.00 C ATOM 86 C HIS A 6 34.886 33.153 10.178 1.00 0.00 C ATOM 87 O HIS A 6 35.420 34.185 10.598 1.00 0.00 O ATOM 88 CB HIS A 6 34.673 33.595 7.664 1.00 0.00 C ATOM 89 CG HIS A 6 33.919 33.343 6.358 1.00 0.00 C ATOM 90 ND1 HIS A 6 33.159 34.306 5.707 1.00 0.00 N ATOM 91 CD2 HIS A 6 33.905 32.131 5.646 1.00 0.00 C ATOM 92 CE1 HIS A 6 32.735 33.561 4.635 1.00 0.00 C ATOM 93 NE2 HIS A 6 33.128 32.254 4.509 1.00 0.00 N ATOM 0 H HIS A 6 33.052 35.137 8.897 1.00 0.00 H new ATOM 0 HA HIS A 6 33.474 32.212 8.842 1.00 0.00 H new ATOM 0 HB2 HIS A 6 34.928 34.653 7.718 1.00 0.00 H new ATOM 0 HB3 HIS A 6 35.612 33.042 7.634 1.00 0.00 H new ATOM 0 HD2 HIS A 6 34.426 31.233 5.944 1.00 0.00 H new ATOM 0 HE1 HIS A 6 32.091 34.005 3.890 1.00 0.00 H new ATOM 0 HE2 HIS A 6 32.910 31.569 3.785 1.00 0.00 H new ATOM 101 N ASP A 7 35.145 31.948 10.712 1.00 0.00 N ATOM 102 CA ASP A 7 36.047 31.767 11.891 1.00 0.00 C ATOM 103 C ASP A 7 37.574 31.772 11.535 1.00 0.00 C ATOM 104 O ASP A 7 38.338 32.532 12.136 1.00 0.00 O ATOM 105 CB ASP A 7 35.627 30.492 12.672 1.00 0.00 C ATOM 106 CG ASP A 7 34.313 30.601 13.446 1.00 0.00 C ATOM 107 OD1 ASP A 7 34.221 31.446 14.362 1.00 0.00 O ATOM 108 OD2 ASP A 7 33.379 29.826 13.151 1.00 0.00 O ATOM 0 H ASP A 7 34.749 31.078 10.356 1.00 0.00 H new ATOM 0 HA ASP A 7 35.921 32.639 12.533 1.00 0.00 H new ATOM 0 HB2 ASP A 7 35.546 29.665 11.967 1.00 0.00 H new ATOM 0 HB3 ASP A 7 36.422 30.237 13.373 1.00 0.00 H new ATOM 113 N SER A 8 38.030 30.941 10.575 1.00 0.00 N ATOM 114 CA SER A 8 39.441 30.951 10.104 1.00 0.00 C ATOM 115 C SER A 8 39.673 31.993 8.965 1.00 0.00 C ATOM 116 O SER A 8 38.996 31.975 7.930 1.00 0.00 O ATOM 117 CB SER A 8 39.813 29.521 9.655 1.00 0.00 C ATOM 118 OG SER A 8 41.197 29.430 9.310 1.00 0.00 O ATOM 0 H SER A 8 37.444 30.251 10.106 1.00 0.00 H new ATOM 0 HA SER A 8 40.091 31.259 10.923 1.00 0.00 H new ATOM 0 HB2 SER A 8 39.588 28.816 10.455 1.00 0.00 H new ATOM 0 HB3 SER A 8 39.203 29.236 8.798 1.00 0.00 H new ATOM 0 HG SER A 8 41.405 28.514 9.031 1.00 0.00 H new ATOM 124 N GLY A 9 40.654 32.888 9.156 1.00 0.00 N ATOM 125 CA GLY A 9 40.986 33.924 8.150 1.00 0.00 C ATOM 126 C GLY A 9 42.070 34.925 8.594 1.00 0.00 C ATOM 127 O GLY A 9 42.756 34.759 9.608 1.00 0.00 O ATOM 0 H GLY A 9 41.234 32.920 9.994 1.00 0.00 H new ATOM 0 HA2 GLY A 9 41.318 33.431 7.236 1.00 0.00 H new ATOM 0 HA3 GLY A 9 40.079 34.476 7.903 1.00 0.00 H new ATOM 131 N TYR A 10 42.215 35.986 7.792 1.00 0.00 N ATOM 132 CA TYR A 10 43.162 37.096 8.088 1.00 0.00 C ATOM 133 C TYR A 10 42.422 38.231 8.859 1.00 0.00 C ATOM 134 O TYR A 10 41.524 38.883 8.316 1.00 0.00 O ATOM 135 CB TYR A 10 43.790 37.631 6.771 1.00 0.00 C ATOM 136 CG TYR A 10 44.789 36.692 6.073 1.00 0.00 C ATOM 137 CD1 TYR A 10 46.150 36.738 6.395 1.00 0.00 C ATOM 138 CD2 TYR A 10 44.341 35.777 5.115 1.00 0.00 C ATOM 139 CE1 TYR A 10 47.049 35.878 5.767 1.00 0.00 C ATOM 140 CE2 TYR A 10 45.241 34.918 4.489 1.00 0.00 C ATOM 141 CZ TYR A 10 46.593 34.970 4.814 1.00 0.00 C ATOM 142 OH TYR A 10 47.469 34.118 4.196 1.00 0.00 O ATOM 0 H TYR A 10 41.691 36.110 6.926 1.00 0.00 H new ATOM 0 HA TYR A 10 43.969 36.723 8.718 1.00 0.00 H new ATOM 0 HB2 TYR A 10 42.984 37.857 6.072 1.00 0.00 H new ATOM 0 HB3 TYR A 10 44.296 38.572 6.988 1.00 0.00 H new ATOM 0 HD1 TYR A 10 46.505 37.442 7.133 1.00 0.00 H new ATOM 0 HD2 TYR A 10 43.292 35.736 4.859 1.00 0.00 H new ATOM 0 HE1 TYR A 10 48.099 35.915 6.019 1.00 0.00 H new ATOM 0 HE2 TYR A 10 44.890 34.212 3.751 1.00 0.00 H new ATOM 0 HH TYR A 10 46.982 33.552 3.561 1.00 0.00 H new ATOM 152 N GLU A 11 42.824 38.460 10.118 1.00 0.00 N ATOM 153 CA GLU A 11 42.240 39.521 10.983 1.00 0.00 C ATOM 154 C GLU A 11 43.416 40.418 11.486 1.00 0.00 C ATOM 155 O GLU A 11 44.053 40.138 12.507 1.00 0.00 O ATOM 156 CB GLU A 11 41.416 38.818 12.099 1.00 0.00 C ATOM 157 CG GLU A 11 40.524 39.736 12.976 1.00 0.00 C ATOM 158 CD GLU A 11 39.241 40.233 12.323 1.00 0.00 C ATOM 159 OE1 GLU A 11 38.261 39.461 12.264 1.00 0.00 O ATOM 160 OE2 GLU A 11 39.204 41.404 11.892 1.00 0.00 O ATOM 0 H GLU A 11 43.561 37.922 10.574 1.00 0.00 H new ATOM 0 HA GLU A 11 41.547 40.186 10.467 1.00 0.00 H new ATOM 0 HB2 GLU A 11 40.779 38.067 11.632 1.00 0.00 H new ATOM 0 HB3 GLU A 11 42.108 38.288 12.753 1.00 0.00 H new ATOM 0 HG2 GLU A 11 40.261 39.195 13.885 1.00 0.00 H new ATOM 0 HG3 GLU A 11 41.114 40.601 13.280 1.00 0.00 H new ATOM 167 N VAL A 12 43.735 41.478 10.721 1.00 0.00 N ATOM 168 CA VAL A 12 44.835 42.431 11.055 1.00 0.00 C ATOM 169 C VAL A 12 44.271 43.883 10.920 1.00 0.00 C ATOM 170 O VAL A 12 44.226 44.454 9.826 1.00 0.00 O ATOM 171 CB VAL A 12 46.147 42.081 10.261 1.00 0.00 C ATOM 172 CG1 VAL A 12 46.099 42.246 8.724 1.00 0.00 C ATOM 173 CG2 VAL A 12 47.390 42.824 10.801 1.00 0.00 C ATOM 0 H VAL A 12 43.246 41.706 9.855 1.00 0.00 H new ATOM 0 HA VAL A 12 45.169 42.345 12.089 1.00 0.00 H new ATOM 0 HB VAL A 12 46.228 41.010 10.446 1.00 0.00 H new ATOM 0 HG11 VAL A 12 47.065 41.973 8.298 1.00 0.00 H new ATOM 0 HG12 VAL A 12 45.325 41.598 8.313 1.00 0.00 H new ATOM 0 HG13 VAL A 12 45.874 43.283 8.476 1.00 0.00 H new ATOM 0 HG21 VAL A 12 48.265 42.543 10.215 1.00 0.00 H new ATOM 0 HG22 VAL A 12 47.232 43.900 10.725 1.00 0.00 H new ATOM 0 HG23 VAL A 12 47.551 42.554 11.845 1.00 0.00 H new ATOM 183 N HIS A 13 43.799 44.470 12.038 1.00 0.00 N ATOM 184 CA HIS A 13 43.153 45.818 12.034 1.00 0.00 C ATOM 185 C HIS A 13 44.146 47.026 11.940 1.00 0.00 C ATOM 186 O HIS A 13 43.982 47.888 11.072 1.00 0.00 O ATOM 187 CB HIS A 13 42.110 45.916 13.189 1.00 0.00 C ATOM 188 CG HIS A 13 42.623 45.926 14.636 1.00 0.00 C ATOM 189 ND1 HIS A 13 42.803 44.780 15.398 1.00 0.00 N ATOM 190 CD2 HIS A 13 43.003 47.070 15.361 1.00 0.00 C ATOM 191 CE1 HIS A 13 43.291 45.355 16.545 1.00 0.00 C ATOM 192 NE2 HIS A 13 43.461 46.713 16.614 1.00 0.00 N ATOM 0 H HIS A 13 43.849 44.039 12.961 1.00 0.00 H new ATOM 0 HA HIS A 13 42.607 45.911 11.095 1.00 0.00 H new ATOM 0 HB2 HIS A 13 41.530 46.826 13.036 1.00 0.00 H new ATOM 0 HB3 HIS A 13 41.421 45.077 13.087 1.00 0.00 H new ATOM 0 HD2 HIS A 13 42.945 48.083 14.991 1.00 0.00 H new ATOM 0 HE1 HIS A 13 43.541 44.736 17.394 1.00 0.00 H new ATOM 0 HE2 HIS A 13 43.822 47.293 17.372 1.00 0.00 H new ATOM 200 N HIS A 14 45.160 47.095 12.823 1.00 0.00 N ATOM 201 CA HIS A 14 46.198 48.156 12.793 1.00 0.00 C ATOM 202 C HIS A 14 47.389 47.721 11.877 1.00 0.00 C ATOM 203 O HIS A 14 48.010 46.673 12.088 1.00 0.00 O ATOM 204 CB HIS A 14 46.617 48.443 14.262 1.00 0.00 C ATOM 205 CG HIS A 14 47.422 49.728 14.453 1.00 0.00 C ATOM 206 ND1 HIS A 14 48.809 49.778 14.447 1.00 0.00 N ATOM 207 CD2 HIS A 14 46.877 51.008 14.662 1.00 0.00 C ATOM 208 CE1 HIS A 14 48.979 51.125 14.650 1.00 0.00 C ATOM 209 NE2 HIS A 14 47.888 51.942 14.793 1.00 0.00 N ATOM 0 H HIS A 14 45.287 46.421 13.578 1.00 0.00 H new ATOM 0 HA HIS A 14 45.818 49.081 12.358 1.00 0.00 H new ATOM 0 HB2 HIS A 14 45.720 48.497 14.878 1.00 0.00 H new ATOM 0 HB3 HIS A 14 47.206 47.603 14.629 1.00 0.00 H new ATOM 0 HD2 HIS A 14 45.821 51.229 14.713 1.00 0.00 H new ATOM 0 HE1 HIS A 14 49.974 51.542 14.697 1.00 0.00 H new ATOM 0 HE2 HIS A 14 47.837 52.948 14.951 1.00 0.00 H new ATOM 217 N GLN A 15 47.707 48.541 10.862 1.00 0.00 N ATOM 218 CA GLN A 15 48.876 48.300 9.972 1.00 0.00 C ATOM 219 C GLN A 15 50.190 48.838 10.622 1.00 0.00 C ATOM 220 O GLN A 15 50.313 50.036 10.900 1.00 0.00 O ATOM 221 CB GLN A 15 48.641 48.985 8.596 1.00 0.00 C ATOM 222 CG GLN A 15 47.588 48.320 7.673 1.00 0.00 C ATOM 223 CD GLN A 15 47.383 49.083 6.360 1.00 0.00 C ATOM 224 OE1 GLN A 15 48.185 49.021 5.435 1.00 0.00 O ATOM 225 NE2 GLN A 15 46.321 49.842 6.235 1.00 0.00 N ATOM 0 H GLN A 15 47.176 49.380 10.630 1.00 0.00 H new ATOM 0 HA GLN A 15 48.984 47.225 9.825 1.00 0.00 H new ATOM 0 HB2 GLN A 15 48.338 50.017 8.774 1.00 0.00 H new ATOM 0 HB3 GLN A 15 49.591 49.019 8.063 1.00 0.00 H new ATOM 0 HG2 GLN A 15 47.900 47.300 7.450 1.00 0.00 H new ATOM 0 HG3 GLN A 15 46.637 48.255 8.202 1.00 0.00 H new ATOM 0 HE21 GLN A 15 45.645 49.903 6.997 1.00 0.00 H new ATOM 0 HE22 GLN A 15 46.171 50.371 5.376 1.00 0.00 H new ATOM 234 N LYS A 16 51.203 47.968 10.801 1.00 0.00 N ATOM 235 CA LYS A 16 52.562 48.402 11.255 1.00 0.00 C ATOM 236 C LYS A 16 53.471 48.832 10.042 1.00 0.00 C ATOM 237 O LYS A 16 54.483 48.208 9.717 1.00 0.00 O ATOM 238 CB LYS A 16 53.105 47.268 12.172 1.00 0.00 C ATOM 239 CG LYS A 16 54.363 47.626 13.003 1.00 0.00 C ATOM 240 CD LYS A 16 54.833 46.443 13.884 1.00 0.00 C ATOM 241 CE LYS A 16 56.066 46.726 14.768 1.00 0.00 C ATOM 242 NZ LYS A 16 57.333 46.679 13.983 1.00 0.00 N ATOM 0 H LYS A 16 51.119 46.964 10.642 1.00 0.00 H new ATOM 0 HA LYS A 16 52.540 49.316 11.848 1.00 0.00 H new ATOM 0 HB2 LYS A 16 52.312 46.968 12.857 1.00 0.00 H new ATOM 0 HB3 LYS A 16 53.335 46.402 11.552 1.00 0.00 H new ATOM 0 HG2 LYS A 16 55.169 47.920 12.331 1.00 0.00 H new ATOM 0 HG3 LYS A 16 54.146 48.486 13.637 1.00 0.00 H new ATOM 0 HD2 LYS A 16 54.007 46.141 14.528 1.00 0.00 H new ATOM 0 HD3 LYS A 16 55.058 45.596 13.236 1.00 0.00 H new ATOM 0 HE2 LYS A 16 55.963 47.706 15.233 1.00 0.00 H new ATOM 0 HE3 LYS A 16 56.111 45.994 15.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 58.138 46.874 14.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 57.445 45.735 13.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 57.301 47.395 13.229 1.00 0.00 H new ATOM 256 N LEU A 17 53.053 49.933 9.397 1.00 0.00 N ATOM 257 CA LEU A 17 53.654 50.543 8.174 1.00 0.00 C ATOM 258 C LEU A 17 52.795 51.809 7.839 1.00 0.00 C ATOM 259 O LEU A 17 51.576 51.828 8.064 1.00 0.00 O ATOM 260 CB LEU A 17 53.888 49.594 6.945 1.00 0.00 C ATOM 261 CG LEU A 17 52.725 48.748 6.345 1.00 0.00 C ATOM 262 CD1 LEU A 17 51.763 49.550 5.445 1.00 0.00 C ATOM 263 CD2 LEU A 17 53.288 47.583 5.504 1.00 0.00 C ATOM 0 H LEU A 17 52.243 50.459 9.723 1.00 0.00 H new ATOM 0 HA LEU A 17 54.687 50.806 8.402 1.00 0.00 H new ATOM 0 HB2 LEU A 17 54.282 50.211 6.137 1.00 0.00 H new ATOM 0 HB3 LEU A 17 54.676 48.896 7.227 1.00 0.00 H new ATOM 0 HG LEU A 17 52.160 48.391 7.206 1.00 0.00 H new ATOM 0 HD11 LEU A 17 50.983 48.890 5.067 1.00 0.00 H new ATOM 0 HD12 LEU A 17 51.309 50.354 6.024 1.00 0.00 H new ATOM 0 HD13 LEU A 17 52.317 49.974 4.607 1.00 0.00 H new ATOM 0 HD21 LEU A 17 52.464 47.001 5.091 1.00 0.00 H new ATOM 0 HD22 LEU A 17 53.894 47.981 4.690 1.00 0.00 H new ATOM 0 HD23 LEU A 17 53.904 46.943 6.136 1.00 0.00 H new ATOM 275 N VAL A 18 53.406 52.885 7.298 1.00 0.00 N ATOM 276 CA VAL A 18 52.660 54.136 6.932 1.00 0.00 C ATOM 277 C VAL A 18 51.600 53.890 5.798 1.00 0.00 C ATOM 278 O VAL A 18 51.922 53.782 4.612 1.00 0.00 O ATOM 279 CB VAL A 18 53.586 55.371 6.642 1.00 0.00 C ATOM 280 CG1 VAL A 18 54.245 55.958 7.910 1.00 0.00 C ATOM 281 CG2 VAL A 18 54.679 55.164 5.568 1.00 0.00 C ATOM 0 H VAL A 18 54.406 52.925 7.101 1.00 0.00 H new ATOM 0 HA VAL A 18 52.103 54.411 7.828 1.00 0.00 H new ATOM 0 HB VAL A 18 52.869 56.083 6.232 1.00 0.00 H new ATOM 0 HG11 VAL A 18 54.870 56.807 7.635 1.00 0.00 H new ATOM 0 HG12 VAL A 18 53.471 56.287 8.604 1.00 0.00 H new ATOM 0 HG13 VAL A 18 54.859 55.195 8.387 1.00 0.00 H new ATOM 0 HG21 VAL A 18 55.255 56.082 5.453 1.00 0.00 H new ATOM 0 HG22 VAL A 18 55.342 54.355 5.875 1.00 0.00 H new ATOM 0 HG23 VAL A 18 54.211 54.908 4.617 1.00 0.00 H new ATOM 291 N PHE A 19 50.329 53.763 6.208 1.00 0.00 N ATOM 292 CA PHE A 19 49.202 53.410 5.309 1.00 0.00 C ATOM 293 C PHE A 19 48.780 54.555 4.332 1.00 0.00 C ATOM 294 O PHE A 19 48.627 55.714 4.729 1.00 0.00 O ATOM 295 CB PHE A 19 48.019 52.886 6.179 1.00 0.00 C ATOM 296 CG PHE A 19 47.307 53.871 7.136 1.00 0.00 C ATOM 297 CD1 PHE A 19 47.807 54.093 8.424 1.00 0.00 C ATOM 298 CD2 PHE A 19 46.159 54.556 6.720 1.00 0.00 C ATOM 299 CE1 PHE A 19 47.180 54.999 9.276 1.00 0.00 C ATOM 300 CE2 PHE A 19 45.530 55.458 7.575 1.00 0.00 C ATOM 301 CZ PHE A 19 46.041 55.680 8.852 1.00 0.00 C ATOM 0 H PHE A 19 50.045 53.902 7.178 1.00 0.00 H new ATOM 0 HA PHE A 19 49.538 52.620 4.638 1.00 0.00 H new ATOM 0 HB2 PHE A 19 47.266 52.480 5.503 1.00 0.00 H new ATOM 0 HB3 PHE A 19 48.392 52.055 6.778 1.00 0.00 H new ATOM 0 HD1 PHE A 19 48.684 53.559 8.759 1.00 0.00 H new ATOM 0 HD2 PHE A 19 45.759 54.384 5.732 1.00 0.00 H new ATOM 0 HE1 PHE A 19 47.577 55.174 10.265 1.00 0.00 H new ATOM 0 HE2 PHE A 19 44.646 55.985 7.248 1.00 0.00 H new ATOM 0 HZ PHE A 19 45.554 56.381 9.514 1.00 0.00 H new ATOM 311 N PHE A 20 48.568 54.203 3.055 1.00 0.00 N ATOM 312 CA PHE A 20 48.091 55.160 2.019 1.00 0.00 C ATOM 313 C PHE A 20 47.042 54.418 1.146 1.00 0.00 C ATOM 314 O PHE A 20 47.361 53.427 0.478 1.00 0.00 O ATOM 315 CB PHE A 20 49.253 55.703 1.136 1.00 0.00 C ATOM 316 CG PHE A 20 50.261 56.628 1.837 1.00 0.00 C ATOM 317 CD1 PHE A 20 50.029 58.006 1.918 1.00 0.00 C ATOM 318 CD2 PHE A 20 51.425 56.095 2.397 1.00 0.00 C ATOM 319 CE1 PHE A 20 50.947 58.835 2.561 1.00 0.00 C ATOM 320 CE2 PHE A 20 52.338 56.924 3.042 1.00 0.00 C ATOM 321 CZ PHE A 20 52.099 58.292 3.125 1.00 0.00 C ATOM 0 H PHE A 20 48.718 53.257 2.703 1.00 0.00 H new ATOM 0 HA PHE A 20 47.650 56.029 2.507 1.00 0.00 H new ATOM 0 HB2 PHE A 20 49.797 54.853 0.724 1.00 0.00 H new ATOM 0 HB3 PHE A 20 48.820 56.243 0.294 1.00 0.00 H new ATOM 0 HD1 PHE A 20 49.136 58.428 1.481 1.00 0.00 H new ATOM 0 HD2 PHE A 20 51.617 55.034 2.329 1.00 0.00 H new ATOM 0 HE1 PHE A 20 50.765 59.898 2.622 1.00 0.00 H new ATOM 0 HE2 PHE A 20 53.233 56.505 3.478 1.00 0.00 H new ATOM 0 HZ PHE A 20 52.808 58.934 3.627 1.00 0.00 H new ATOM 331 N ALA A 21 45.790 54.906 1.128 1.00 0.00 N ATOM 332 CA ALA A 21 44.739 54.359 0.231 1.00 0.00 C ATOM 333 C ALA A 21 44.800 54.995 -1.199 1.00 0.00 C ATOM 334 O ALA A 21 44.028 55.894 -1.546 1.00 0.00 O ATOM 335 CB ALA A 21 43.403 54.544 0.976 1.00 0.00 C ATOM 0 H ALA A 21 45.475 55.675 1.719 1.00 0.00 H new ATOM 0 HA ALA A 21 44.882 53.298 0.025 1.00 0.00 H new ATOM 0 HB1 ALA A 21 42.588 54.158 0.363 1.00 0.00 H new ATOM 0 HB2 ALA A 21 43.435 54.001 1.921 1.00 0.00 H new ATOM 0 HB3 ALA A 21 43.239 55.604 1.172 1.00 0.00 H new ATOM 341 N GLU A 22 45.748 54.503 -2.017 1.00 0.00 N ATOM 342 CA GLU A 22 45.965 54.964 -3.416 1.00 0.00 C ATOM 343 C GLU A 22 46.477 53.781 -4.299 1.00 0.00 C ATOM 344 O GLU A 22 47.319 52.975 -3.880 1.00 0.00 O ATOM 345 CB GLU A 22 46.861 56.239 -3.502 1.00 0.00 C ATOM 346 CG GLU A 22 48.322 56.173 -2.980 1.00 0.00 C ATOM 347 CD GLU A 22 49.088 57.483 -3.121 1.00 0.00 C ATOM 348 OE1 GLU A 22 49.030 58.317 -2.193 1.00 0.00 O ATOM 349 OE2 GLU A 22 49.758 57.673 -4.158 1.00 0.00 O ATOM 0 H GLU A 22 46.395 53.768 -1.731 1.00 0.00 H new ATOM 0 HA GLU A 22 45.004 55.281 -3.822 1.00 0.00 H new ATOM 0 HB2 GLU A 22 46.899 56.543 -4.548 1.00 0.00 H new ATOM 0 HB3 GLU A 22 46.353 57.035 -2.957 1.00 0.00 H new ATOM 0 HG2 GLU A 22 48.309 55.882 -1.930 1.00 0.00 H new ATOM 0 HG3 GLU A 22 48.856 55.391 -3.521 1.00 0.00 H new ATOM 356 N ASP A 23 45.968 53.682 -5.543 1.00 0.00 N ATOM 357 CA ASP A 23 46.399 52.634 -6.511 1.00 0.00 C ATOM 358 C ASP A 23 47.738 53.059 -7.206 1.00 0.00 C ATOM 359 O ASP A 23 47.760 53.792 -8.200 1.00 0.00 O ATOM 360 CB ASP A 23 45.212 52.357 -7.472 1.00 0.00 C ATOM 361 CG ASP A 23 45.379 51.106 -8.345 1.00 0.00 C ATOM 362 OD1 ASP A 23 45.026 50.002 -7.879 1.00 0.00 O ATOM 363 OD2 ASP A 23 45.854 51.228 -9.493 1.00 0.00 O ATOM 0 H ASP A 23 45.256 54.313 -5.909 1.00 0.00 H new ATOM 0 HA ASP A 23 46.636 51.690 -6.021 1.00 0.00 H new ATOM 0 HB2 ASP A 23 44.300 52.255 -6.883 1.00 0.00 H new ATOM 0 HB3 ASP A 23 45.077 53.222 -8.121 1.00 0.00 H new ATOM 368 N VAL A 24 48.863 52.612 -6.625 1.00 0.00 N ATOM 369 CA VAL A 24 50.230 52.911 -7.139 1.00 0.00 C ATOM 370 C VAL A 24 51.060 51.588 -7.060 1.00 0.00 C ATOM 371 O VAL A 24 51.648 51.246 -6.029 1.00 0.00 O ATOM 372 CB VAL A 24 50.840 54.192 -6.464 1.00 0.00 C ATOM 373 CG1 VAL A 24 51.147 54.104 -4.951 1.00 0.00 C ATOM 374 CG2 VAL A 24 52.100 54.707 -7.194 1.00 0.00 C ATOM 0 H VAL A 24 48.862 52.033 -5.786 1.00 0.00 H new ATOM 0 HA VAL A 24 50.227 53.205 -8.189 1.00 0.00 H new ATOM 0 HB VAL A 24 50.017 54.900 -6.564 1.00 0.00 H new ATOM 0 HG11 VAL A 24 51.563 55.051 -4.608 1.00 0.00 H new ATOM 0 HG12 VAL A 24 50.228 53.893 -4.405 1.00 0.00 H new ATOM 0 HG13 VAL A 24 51.867 53.306 -4.772 1.00 0.00 H new ATOM 0 HG21 VAL A 24 52.479 55.593 -6.685 1.00 0.00 H new ATOM 0 HG22 VAL A 24 52.865 53.931 -7.190 1.00 0.00 H new ATOM 0 HG23 VAL A 24 51.846 54.961 -8.223 1.00 0.00 H new ATOM 384 N GLY A 25 51.070 50.816 -8.162 1.00 0.00 N ATOM 385 CA GLY A 25 51.755 49.498 -8.217 1.00 0.00 C ATOM 386 C GLY A 25 52.963 49.506 -9.164 1.00 0.00 C ATOM 387 O GLY A 25 52.838 49.124 -10.329 1.00 0.00 O ATOM 0 H GLY A 25 50.611 51.078 -9.034 1.00 0.00 H new ATOM 0 HA2 GLY A 25 52.084 49.220 -7.216 1.00 0.00 H new ATOM 0 HA3 GLY A 25 51.046 48.736 -8.543 1.00 0.00 H new ATOM 391 N SER A 26 54.122 49.943 -8.651 1.00 0.00 N ATOM 392 CA SER A 26 55.392 50.035 -9.447 1.00 0.00 C ATOM 393 C SER A 26 56.636 49.298 -8.824 1.00 0.00 C ATOM 394 O SER A 26 57.785 49.617 -9.138 1.00 0.00 O ATOM 395 CB SER A 26 55.655 51.542 -9.705 1.00 0.00 C ATOM 396 OG SER A 26 54.608 52.132 -10.477 1.00 0.00 O ATOM 0 H SER A 26 54.224 50.245 -7.682 1.00 0.00 H new ATOM 0 HA SER A 26 55.252 49.491 -10.381 1.00 0.00 H new ATOM 0 HB2 SER A 26 55.745 52.065 -8.753 1.00 0.00 H new ATOM 0 HB3 SER A 26 56.605 51.663 -10.226 1.00 0.00 H new ATOM 0 HG SER A 26 54.803 53.082 -10.621 1.00 0.00 H new ATOM 402 N ASN A 27 56.406 48.272 -7.985 1.00 0.00 N ATOM 403 CA ASN A 27 57.455 47.369 -7.444 1.00 0.00 C ATOM 404 C ASN A 27 56.722 46.026 -7.134 1.00 0.00 C ATOM 405 O ASN A 27 56.144 45.851 -6.056 1.00 0.00 O ATOM 406 CB ASN A 27 58.145 48.016 -6.207 1.00 0.00 C ATOM 407 CG ASN A 27 59.399 47.283 -5.720 1.00 0.00 C ATOM 408 OD1 ASN A 27 60.504 47.501 -6.203 1.00 0.00 O ATOM 409 ND2 ASN A 27 59.282 46.395 -4.762 1.00 0.00 N ATOM 0 H ASN A 27 55.470 48.037 -7.654 1.00 0.00 H new ATOM 0 HA ASN A 27 58.270 47.188 -8.144 1.00 0.00 H new ATOM 0 HB2 ASN A 27 58.413 49.043 -6.453 1.00 0.00 H new ATOM 0 HB3 ASN A 27 57.426 48.062 -5.389 1.00 0.00 H new ATOM 0 HD21 ASN A 27 60.105 45.895 -4.427 1.00 0.00 H new ATOM 0 HD22 ASN A 27 58.368 46.205 -4.352 1.00 0.00 H new ATOM 416 N LYS A 28 56.694 45.101 -8.108 1.00 0.00 N ATOM 417 CA LYS A 28 55.980 43.800 -7.975 1.00 0.00 C ATOM 418 C LYS A 28 56.677 42.709 -8.842 1.00 0.00 C ATOM 419 O LYS A 28 57.077 42.957 -9.986 1.00 0.00 O ATOM 420 CB LYS A 28 54.444 43.921 -8.237 1.00 0.00 C ATOM 421 CG LYS A 28 53.954 44.452 -9.612 1.00 0.00 C ATOM 422 CD LYS A 28 52.422 44.678 -9.638 1.00 0.00 C ATOM 423 CE LYS A 28 51.907 45.217 -10.988 1.00 0.00 C ATOM 424 NZ LYS A 28 50.432 45.418 -10.945 1.00 0.00 N ATOM 0 H LYS A 28 57.159 45.223 -9.007 1.00 0.00 H new ATOM 0 HA LYS A 28 56.052 43.480 -6.936 1.00 0.00 H new ATOM 0 HB2 LYS A 28 54.007 42.933 -8.091 1.00 0.00 H new ATOM 0 HB3 LYS A 28 54.029 44.571 -7.466 1.00 0.00 H new ATOM 0 HG2 LYS A 28 54.462 45.389 -9.840 1.00 0.00 H new ATOM 0 HG3 LYS A 28 54.228 43.743 -10.393 1.00 0.00 H new ATOM 0 HD2 LYS A 28 51.919 43.737 -9.415 1.00 0.00 H new ATOM 0 HD3 LYS A 28 52.152 45.379 -8.848 1.00 0.00 H new ATOM 0 HE2 LYS A 28 52.401 46.160 -11.221 1.00 0.00 H new ATOM 0 HE3 LYS A 28 52.161 44.518 -11.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 50.104 45.781 -11.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 49.964 44.511 -10.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 50.196 46.102 -10.198 1.00 0.00 H new ATOM 438 N GLY A 29 56.799 41.484 -8.297 1.00 0.00 N ATOM 439 CA GLY A 29 57.412 40.343 -9.030 1.00 0.00 C ATOM 440 C GLY A 29 56.470 39.677 -10.051 1.00 0.00 C ATOM 441 O GLY A 29 55.812 38.681 -9.741 1.00 0.00 O ATOM 0 H GLY A 29 56.484 41.252 -7.355 1.00 0.00 H new ATOM 0 HA2 GLY A 29 58.304 40.695 -9.549 1.00 0.00 H new ATOM 0 HA3 GLY A 29 57.738 39.594 -8.309 1.00 0.00 H new ATOM 445 N ALA A 30 56.421 40.250 -11.261 1.00 0.00 N ATOM 446 CA ALA A 30 55.531 39.772 -12.345 1.00 0.00 C ATOM 447 C ALA A 30 56.053 38.494 -13.070 1.00 0.00 C ATOM 448 O ALA A 30 57.219 38.420 -13.472 1.00 0.00 O ATOM 449 CB ALA A 30 55.361 40.949 -13.325 1.00 0.00 C ATOM 0 H ALA A 30 56.991 41.054 -11.522 1.00 0.00 H new ATOM 0 HA ALA A 30 54.577 39.463 -11.918 1.00 0.00 H new ATOM 0 HB1 ALA A 30 54.711 40.648 -14.146 1.00 0.00 H new ATOM 0 HB2 ALA A 30 54.917 41.796 -12.803 1.00 0.00 H new ATOM 0 HB3 ALA A 30 56.335 41.237 -13.720 1.00 0.00 H new ATOM 455 N ILE A 31 55.168 37.500 -13.269 1.00 0.00 N ATOM 456 CA ILE A 31 55.503 36.271 -14.051 1.00 0.00 C ATOM 457 C ILE A 31 55.239 36.519 -15.577 1.00 0.00 C ATOM 458 O ILE A 31 54.097 36.723 -16.001 1.00 0.00 O ATOM 459 CB ILE A 31 54.817 34.971 -13.493 1.00 0.00 C ATOM 460 CG1 ILE A 31 53.258 34.993 -13.403 1.00 0.00 C ATOM 461 CG2 ILE A 31 55.427 34.531 -12.136 1.00 0.00 C ATOM 462 CD1 ILE A 31 52.588 33.628 -13.645 1.00 0.00 C ATOM 0 H ILE A 31 54.215 37.513 -12.905 1.00 0.00 H new ATOM 0 HA ILE A 31 56.568 36.074 -13.929 1.00 0.00 H new ATOM 0 HB ILE A 31 55.041 34.230 -14.260 1.00 0.00 H new ATOM 0 HG12 ILE A 31 52.968 35.357 -12.417 1.00 0.00 H new ATOM 0 HG13 ILE A 31 52.874 35.707 -14.132 1.00 0.00 H new ATOM 0 HG21 ILE A 31 54.924 33.629 -11.786 1.00 0.00 H new ATOM 0 HG22 ILE A 31 56.490 34.327 -12.264 1.00 0.00 H new ATOM 0 HG23 ILE A 31 55.296 35.327 -11.403 1.00 0.00 H new ATOM 0 HD11 ILE A 31 51.506 33.734 -13.564 1.00 0.00 H new ATOM 0 HD12 ILE A 31 52.844 33.269 -14.642 1.00 0.00 H new ATOM 0 HD13 ILE A 31 52.939 32.913 -12.901 1.00 0.00 H new ATOM 474 N ILE A 32 56.302 36.519 -16.405 1.00 0.00 N ATOM 475 CA ILE A 32 56.181 36.710 -17.885 1.00 0.00 C ATOM 476 C ILE A 32 55.843 35.365 -18.621 1.00 0.00 C ATOM 477 O ILE A 32 56.353 34.290 -18.286 1.00 0.00 O ATOM 478 CB ILE A 32 57.424 37.495 -18.449 1.00 0.00 C ATOM 479 CG1 ILE A 32 57.255 38.035 -19.901 1.00 0.00 C ATOM 480 CG2 ILE A 32 58.763 36.716 -18.383 1.00 0.00 C ATOM 481 CD1 ILE A 32 56.221 39.163 -20.081 1.00 0.00 C ATOM 0 H ILE A 32 57.261 36.389 -16.084 1.00 0.00 H new ATOM 0 HA ILE A 32 55.322 37.347 -18.097 1.00 0.00 H new ATOM 0 HB ILE A 32 57.468 38.341 -17.763 1.00 0.00 H new ATOM 0 HG12 ILE A 32 58.223 38.396 -20.249 1.00 0.00 H new ATOM 0 HG13 ILE A 32 56.974 37.204 -20.547 1.00 0.00 H new ATOM 0 HG21 ILE A 32 59.563 37.333 -18.792 1.00 0.00 H new ATOM 0 HG22 ILE A 32 58.989 36.469 -17.346 1.00 0.00 H new ATOM 0 HG23 ILE A 32 58.679 35.798 -18.965 1.00 0.00 H new ATOM 0 HD11 ILE A 32 56.186 39.461 -21.129 1.00 0.00 H new ATOM 0 HD12 ILE A 32 55.238 38.808 -19.772 1.00 0.00 H new ATOM 0 HD13 ILE A 32 56.506 40.019 -19.469 1.00 0.00 H new ATOM 493 N GLY A 33 54.972 35.450 -19.636 1.00 0.00 N ATOM 494 CA GLY A 33 54.541 34.271 -20.426 1.00 0.00 C ATOM 495 C GLY A 33 53.651 34.678 -21.613 1.00 0.00 C ATOM 496 O GLY A 33 52.423 34.625 -21.512 1.00 0.00 O ATOM 0 H GLY A 33 54.545 36.326 -19.937 1.00 0.00 H new ATOM 0 HA2 GLY A 33 55.418 33.739 -20.794 1.00 0.00 H new ATOM 0 HA3 GLY A 33 53.996 33.581 -19.782 1.00 0.00 H new ATOM 500 N LEU A 34 54.271 35.081 -22.734 1.00 0.00 N ATOM 501 CA LEU A 34 53.536 35.492 -23.965 1.00 0.00 C ATOM 502 C LEU A 34 52.969 34.251 -24.740 1.00 0.00 C ATOM 503 O LEU A 34 53.666 33.251 -24.943 1.00 0.00 O ATOM 504 CB LEU A 34 54.459 36.310 -24.925 1.00 0.00 C ATOM 505 CG LEU A 34 55.000 37.726 -24.573 1.00 0.00 C ATOM 506 CD1 LEU A 34 53.912 38.773 -24.283 1.00 0.00 C ATOM 507 CD2 LEU A 34 56.062 37.733 -23.465 1.00 0.00 C ATOM 0 H LEU A 34 55.286 35.135 -22.824 1.00 0.00 H new ATOM 0 HA LEU A 34 52.705 36.117 -23.639 1.00 0.00 H new ATOM 0 HB2 LEU A 34 55.330 35.686 -25.124 1.00 0.00 H new ATOM 0 HB3 LEU A 34 53.917 36.410 -25.865 1.00 0.00 H new ATOM 0 HG LEU A 34 55.491 38.029 -25.498 1.00 0.00 H new ATOM 0 HD11 LEU A 34 54.380 39.729 -24.047 1.00 0.00 H new ATOM 0 HD12 LEU A 34 53.274 38.888 -25.160 1.00 0.00 H new ATOM 0 HD13 LEU A 34 53.309 38.446 -23.436 1.00 0.00 H new ATOM 0 HD21 LEU A 34 56.387 38.757 -23.279 1.00 0.00 H new ATOM 0 HD22 LEU A 34 55.638 37.316 -22.552 1.00 0.00 H new ATOM 0 HD23 LEU A 34 56.916 37.132 -23.776 1.00 0.00 H new ATOM 519 N MET A 35 51.714 34.344 -25.216 1.00 0.00 N ATOM 520 CA MET A 35 51.089 33.285 -26.059 1.00 0.00 C ATOM 521 C MET A 35 51.322 33.607 -27.567 1.00 0.00 C ATOM 522 O MET A 35 50.843 34.622 -28.085 1.00 0.00 O ATOM 523 CB MET A 35 49.570 33.162 -25.757 1.00 0.00 C ATOM 524 CG MET A 35 49.193 32.459 -24.438 1.00 0.00 C ATOM 525 SD MET A 35 49.769 33.399 -23.012 1.00 0.00 S ATOM 526 CE MET A 35 49.198 32.311 -21.700 1.00 0.00 C ATOM 0 H MET A 35 51.104 35.141 -25.035 1.00 0.00 H new ATOM 0 HA MET A 35 51.556 32.329 -25.823 1.00 0.00 H new ATOM 0 HB2 MET A 35 49.141 34.164 -25.746 1.00 0.00 H new ATOM 0 HB3 MET A 35 49.100 32.623 -26.579 1.00 0.00 H new ATOM 0 HG2 MET A 35 48.111 32.337 -24.384 1.00 0.00 H new ATOM 0 HG3 MET A 35 49.628 31.460 -24.418 1.00 0.00 H new ATOM 0 HE1 MET A 35 49.468 32.735 -20.733 1.00 0.00 H new ATOM 0 HE2 MET A 35 48.115 32.206 -21.760 1.00 0.00 H new ATOM 0 HE3 MET A 35 49.664 31.332 -21.810 1.00 0.00 H new ATOM 536 N VAL A 36 52.057 32.730 -28.264 1.00 0.00 N ATOM 537 CA VAL A 36 52.307 32.852 -29.731 1.00 0.00 C ATOM 538 C VAL A 36 52.141 31.398 -30.277 1.00 0.00 C ATOM 539 O VAL A 36 53.023 30.553 -30.089 1.00 0.00 O ATOM 540 CB VAL A 36 53.702 33.504 -30.049 1.00 0.00 C ATOM 541 CG1 VAL A 36 54.014 33.582 -31.564 1.00 0.00 C ATOM 542 CG2 VAL A 36 53.872 34.938 -29.490 1.00 0.00 C ATOM 0 H VAL A 36 52.499 31.914 -27.841 1.00 0.00 H new ATOM 0 HA VAL A 36 51.610 33.532 -30.221 1.00 0.00 H new ATOM 0 HB VAL A 36 54.396 32.828 -29.549 1.00 0.00 H new ATOM 0 HG11 VAL A 36 54.991 34.042 -31.711 1.00 0.00 H new ATOM 0 HG12 VAL A 36 54.019 32.577 -31.987 1.00 0.00 H new ATOM 0 HG13 VAL A 36 53.252 34.181 -32.062 1.00 0.00 H new ATOM 0 HG21 VAL A 36 54.860 35.316 -29.752 1.00 0.00 H new ATOM 0 HG22 VAL A 36 53.109 35.588 -29.918 1.00 0.00 H new ATOM 0 HG23 VAL A 36 53.766 34.921 -28.405 1.00 0.00 H new ATOM 552 N GLY A 37 50.995 31.100 -30.916 1.00 0.00 N ATOM 553 CA GLY A 37 50.712 29.739 -31.447 1.00 0.00 C ATOM 554 C GLY A 37 51.226 29.524 -32.882 1.00 0.00 C ATOM 555 O GLY A 37 52.338 29.032 -33.080 1.00 0.00 O ATOM 0 H GLY A 37 50.248 31.775 -31.080 1.00 0.00 H new ATOM 0 HA2 GLY A 37 51.169 28.999 -30.790 1.00 0.00 H new ATOM 0 HA3 GLY A 37 49.636 29.565 -31.424 1.00 0.00 H new ATOM 559 N GLY A 38 50.413 29.899 -33.876 1.00 0.00 N ATOM 560 CA GLY A 38 50.814 29.803 -35.300 1.00 0.00 C ATOM 561 C GLY A 38 49.711 30.186 -36.307 1.00 0.00 C ATOM 562 O GLY A 38 48.550 30.421 -35.957 1.00 0.00 O ATOM 0 H GLY A 38 49.475 30.272 -33.730 1.00 0.00 H new ATOM 0 HA2 GLY A 38 51.677 30.448 -35.465 1.00 0.00 H new ATOM 0 HA3 GLY A 38 51.135 28.782 -35.505 1.00 0.00 H new ATOM 566 N VAL A 39 50.099 30.221 -37.589 1.00 0.00 N ATOM 567 CA VAL A 39 49.139 30.409 -38.721 1.00 0.00 C ATOM 568 C VAL A 39 48.701 29.006 -39.260 1.00 0.00 C ATOM 569 O VAL A 39 49.520 28.264 -39.812 1.00 0.00 O ATOM 570 CB VAL A 39 49.675 31.379 -39.836 1.00 0.00 C ATOM 571 CG1 VAL A 39 49.760 32.850 -39.366 1.00 0.00 C ATOM 572 CG2 VAL A 39 51.020 31.004 -40.505 1.00 0.00 C ATOM 0 H VAL A 39 51.070 30.123 -37.884 1.00 0.00 H new ATOM 0 HA VAL A 39 48.252 30.920 -38.346 1.00 0.00 H new ATOM 0 HB VAL A 39 48.908 31.258 -40.601 1.00 0.00 H new ATOM 0 HG11 VAL A 39 50.137 33.471 -40.179 1.00 0.00 H new ATOM 0 HG12 VAL A 39 48.769 33.197 -39.074 1.00 0.00 H new ATOM 0 HG13 VAL A 39 50.435 32.921 -38.513 1.00 0.00 H new ATOM 0 HG21 VAL A 39 51.275 31.754 -41.254 1.00 0.00 H new ATOM 0 HG22 VAL A 39 51.804 30.965 -39.749 1.00 0.00 H new ATOM 0 HG23 VAL A 39 50.929 30.029 -40.984 1.00 0.00 H new ATOM 582 N VAL A 40 47.421 28.637 -39.060 1.00 0.00 N ATOM 583 CA VAL A 40 46.849 27.356 -39.568 1.00 0.00 C ATOM 584 C VAL A 40 46.135 27.603 -40.929 1.00 0.00 C ATOM 585 O VAL A 40 46.700 27.204 -41.974 1.00 0.00 O ATOM 586 CB VAL A 40 46.026 26.639 -38.435 1.00 0.00 C ATOM 587 CG1 VAL A 40 44.699 27.317 -38.013 1.00 0.00 C ATOM 588 CG2 VAL A 40 45.734 25.157 -38.757 1.00 0.00 C ATOM 589 OXT VAL A 40 45.035 28.203 -40.971 1.00 0.00 O ATOM 0 H VAL A 40 46.751 29.208 -38.546 1.00 0.00 H new ATOM 0 HA VAL A 40 47.624 26.629 -39.809 1.00 0.00 H new ATOM 0 HB VAL A 40 46.703 26.725 -37.585 1.00 0.00 H new ATOM 0 HG11 VAL A 40 44.224 26.730 -37.227 1.00 0.00 H new ATOM 0 HG12 VAL A 40 44.905 28.321 -37.642 1.00 0.00 H new ATOM 0 HG13 VAL A 40 44.032 27.378 -38.873 1.00 0.00 H new ATOM 0 HG21 VAL A 40 45.164 24.713 -37.941 1.00 0.00 H new ATOM 0 HG22 VAL A 40 45.158 25.092 -39.680 1.00 0.00 H new ATOM 0 HG23 VAL A 40 46.674 24.619 -38.878 1.00 0.00 H new TER 599 VAL A 40 HETATM 600 CG1 23Y A 101 49.669 41.852 1.181 1.00 0.00 C HETATM 601 CG9 23Y A 101 50.436 41.683 0.019 1.00 0.00 C HETATM 602 CG8 23Y A 101 50.089 40.718 -0.921 1.00 0.00 C HETATM 603 OG2 23Y A 101 49.910 42.755 2.183 1.00 0.00 O HETATM 604 CG3 23Y A 101 48.764 42.710 3.078 1.00 0.00 C HETATM 605 CG5 23Y A 101 48.537 41.021 1.411 1.00 0.00 C HETATM 606 CG6 23Y A 101 48.185 39.992 0.462 1.00 0.00 C HETATM 607 CG7 23Y A 101 48.975 39.889 -0.698 1.00 0.00 C HETATM 608 CG4 23Y A 101 47.966 41.393 2.783 1.00 0.00 C HETATM 609 CB1 23Y A 101 48.322 43.627 5.420 1.00 0.00 C HETATM 610 CB2 23Y A 101 48.676 43.824 6.753 1.00 0.00 C HETATM 611 CB3 23Y A 101 49.867 43.295 7.242 1.00 0.00 C HETATM 612 OB3 23Y A 101 50.212 43.477 8.554 1.00 0.00 O HETATM 613 CB4 23Y A 101 50.709 42.575 6.400 1.00 0.00 C HETATM 614 CB5 23Y A 101 50.360 42.379 5.066 1.00 0.00 C HETATM 615 CB6 23Y A 101 49.163 42.906 4.561 1.00 0.00 C HETATM 616 CC1 23Y A 101 45.641 42.225 1.994 1.00 0.00 C HETATM 617 CC2 23Y A 101 44.265 42.337 2.170 1.00 0.00 C HETATM 618 OC2 23Y A 101 43.508 42.977 1.226 1.00 0.00 O HETATM 619 CC3 23Y A 101 43.662 41.797 3.301 1.00 0.00 C HETATM 620 CC4 23Y A 101 44.432 41.146 4.258 1.00 0.00 C HETATM 621 OC4 23Y A 101 43.833 40.635 5.375 1.00 0.00 O HETATM 622 CC5 23Y A 101 45.807 41.024 4.083 1.00 0.00 C HETATM 623 CC6 23Y A 101 46.428 41.557 2.945 1.00 0.00 C HETATM 624 CD1 23Y A 101 47.007 39.042 0.743 1.00 0.00 C HETATM 625 CD2 23Y A 101 46.510 38.054 -0.029 1.00 0.00 C HETATM 626 CE1 23Y A 101 43.450 36.365 1.610 1.00 0.00 C HETATM 627 CE2 23Y A 101 43.152 35.394 0.657 1.00 0.00 C HETATM 628 OE2 23Y A 101 42.100 34.539 0.845 1.00 0.00 O HETATM 629 CE3 23Y A 101 43.924 35.289 -0.493 1.00 0.00 C HETATM 630 CE4 23Y A 101 44.999 36.149 -0.696 1.00 0.00 C HETATM 631 CE5 23Y A 101 45.319 37.130 0.257 1.00 0.00 C HETATM 632 CE6 23Y A 101 44.528 37.224 1.415 1.00 0.00 C HETATM 633 CF5 23Y A 101 50.794 37.435 -3.880 1.00 0.00 C HETATM 634 OF 23Y A 101 50.854 38.413 -2.802 1.00 0.00 O HETATM 635 CF1 23Y A 101 50.799 39.817 -3.191 1.00 0.00 C HETATM 636 OF1 23Y A 101 50.947 40.667 -2.023 1.00 0.00 O HETATM 637 CF2 23Y A 101 51.969 40.137 -4.163 1.00 0.00 C HETATM 638 OF2 23Y A 101 51.825 41.461 -4.678 1.00 0.00 O HETATM 639 CF3 23Y A 101 52.034 39.135 -5.342 1.00 0.00 C HETATM 640 OF3 23Y A 101 53.247 39.353 -6.060 1.00 0.00 O HETATM 641 CF4 23Y A 101 51.974 37.658 -4.873 1.00 0.00 C HETATM 642 OF4 23Y A 101 51.801 36.814 -6.012 1.00 0.00 O HETATM 643 CF6 23Y A 101 50.757 36.026 -3.251 1.00 0.00 C HETATM 644 OF6 23Y A 101 51.878 35.781 -2.402 1.00 0.00 O HETATM 0 HOF4 23Y A 101 52.541 36.954 -6.639 1.00 0.00 H new HETATM 0 HOF3 23Y A 101 53.230 38.840 -6.895 1.00 0.00 H new HETATM 0 HOF2 23Y A 101 52.566 41.657 -5.289 1.00 0.00 H new HETATM 0 HOE2 23Y A 101 42.035 33.928 0.082 1.00 0.00 H new HETATM 0 HOC4 23Y A 101 44.467 40.651 6.122 1.00 0.00 H new HETATM 0 HOC2 23Y A 101 42.567 42.967 1.499 1.00 0.00 H new HETATM 0 HOB3 23Y A 101 51.072 43.042 8.729 1.00 0.00 H new HETATM 0 HF62 23Y A 101 49.838 35.911 -2.677 1.00 0.00 H new HETATM 0 HF61 23Y A 101 50.734 35.278 -4.043 1.00 0.00 H new HETATM 0 HCG9 23Y A 101 51.310 42.312 -0.149 1.00 0.00 H new HETATM 0 HCG7 23Y A 101 48.715 39.142 -1.448 1.00 0.00 H new HETATM 0 HCG4 23Y A 101 48.091 40.572 3.488 1.00 0.00 H new HETATM 0 HCG3 23Y A 101 48.101 43.554 2.887 1.00 0.00 H new HETATM 0 HCF6 23Y A 101 52.222 36.633 -2.061 1.00 0.00 H new HETATM 0 HCF5 23Y A 101 49.889 37.550 -4.476 1.00 0.00 H new HETATM 0 HCF4 23Y A 101 52.905 37.416 -4.360 1.00 0.00 H new HETATM 0 HCF3 23Y A 101 51.164 39.307 -5.975 1.00 0.00 H new HETATM 0 HCF2 23Y A 101 52.896 40.052 -3.596 1.00 0.00 H new HETATM 0 HCF1 23Y A 101 49.838 40.002 -3.671 1.00 0.00 H new HETATM 0 HCE6 23Y A 101 44.761 37.977 2.168 1.00 0.00 H new HETATM 0 HCE4 23Y A 101 45.598 36.061 -1.602 1.00 0.00 H new HETATM 0 HCE3 23Y A 101 43.687 34.530 -1.239 1.00 0.00 H new HETATM 0 HCE1 23Y A 101 42.839 36.452 2.509 1.00 0.00 H new HETATM 0 HCD2 23Y A 101 47.020 37.891 -0.978 1.00 0.00 H new HETATM 0 HCD1 23Y A 101 46.504 39.188 1.699 1.00 0.00 H new HETATM 0 HCC5 23Y A 101 46.405 40.511 4.836 1.00 0.00 H new HETATM 0 HCC3 23Y A 101 42.584 41.884 3.437 1.00 0.00 H new HETATM 0 HCC1 23Y A 101 46.111 42.659 1.111 1.00 0.00 H new HETATM 0 HCB5 23Y A 101 51.022 41.812 4.411 1.00 0.00 H new HETATM 0 HCB4 23Y A 101 51.642 42.164 6.785 1.00 0.00 H new HETATM 0 HCB2 23Y A 101 48.020 44.392 7.413 1.00 0.00 H new HETATM 0 HCB1 23Y A 101 47.385 44.036 5.043 1.00 0.00 H new HETATM 677 CG1 23Y A 102 44.880 35.937 -15.422 1.00 0.00 C HETATM 678 CG9 23Y A 102 44.045 35.325 -14.466 1.00 0.00 C HETATM 679 CG8 23Y A 102 44.385 35.370 -13.109 1.00 0.00 C HETATM 680 OG2 23Y A 102 44.678 35.979 -16.777 1.00 0.00 O HETATM 681 CG3 23Y A 102 45.669 36.897 -17.325 1.00 0.00 C HETATM 682 CG5 23Y A 102 46.080 36.585 -15.003 1.00 0.00 C HETATM 683 CG6 23Y A 102 46.453 36.594 -13.612 1.00 0.00 C HETATM 684 CG7 23Y A 102 45.567 35.990 -12.707 1.00 0.00 C HETATM 685 CG4 23Y A 102 46.796 37.094 -16.255 1.00 0.00 C HETATM 686 CB1 23Y A 102 46.352 35.113 -19.038 1.00 0.00 C HETATM 687 CB2 23Y A 102 46.807 34.737 -20.299 1.00 0.00 C HETATM 688 CB3 23Y A 102 47.114 35.710 -21.247 1.00 0.00 C HETATM 689 OB3 23Y A 102 47.554 35.347 -22.492 1.00 0.00 O HETATM 690 CB4 23Y A 102 46.965 37.057 -20.938 1.00 0.00 C HETATM 691 CB5 23Y A 102 46.503 37.436 -19.679 1.00 0.00 C HETATM 692 CB6 23Y A 102 46.188 36.466 -18.717 1.00 0.00 C HETATM 693 CC1 23Y A 102 46.722 39.631 -15.718 1.00 0.00 C HETATM 694 CC2 23Y A 102 47.307 40.893 -15.726 1.00 0.00 C HETATM 695 OC2 23Y A 102 46.638 41.957 -15.184 1.00 0.00 O HETATM 696 CC3 23Y A 102 48.571 41.071 -16.281 1.00 0.00 C HETATM 697 CC4 23Y A 102 49.253 39.988 -16.824 1.00 0.00 C HETATM 698 OC4 23Y A 102 50.494 40.175 -17.370 1.00 0.00 O HETATM 699 CC5 23Y A 102 48.674 38.722 -16.812 1.00 0.00 C HETATM 700 CC6 23Y A 102 47.403 38.527 -16.254 1.00 0.00 C HETATM 701 CD1 23Y A 102 47.774 37.229 -13.148 1.00 0.00 C HETATM 702 CD2 23Y A 102 48.250 37.352 -11.891 1.00 0.00 C HETATM 703 CE1 23Y A 102 51.609 39.237 -11.819 1.00 0.00 C HETATM 704 CE2 23Y A 102 51.876 39.237 -10.453 1.00 0.00 C HETATM 705 OE2 23Y A 102 52.986 39.885 -9.984 1.00 0.00 O HETATM 706 CE3 23Y A 102 51.001 38.612 -9.571 1.00 0.00 C HETATM 707 CE4 23Y A 102 49.846 38.002 -10.051 1.00 0.00 C HETATM 708 CE5 23Y A 102 49.555 38.003 -11.425 1.00 0.00 C HETATM 709 CE6 23Y A 102 50.458 38.624 -12.303 1.00 0.00 C HETATM 710 CF5 23Y A 102 39.966 34.783 -12.738 1.00 0.00 C HETATM 711 OF 23Y A 102 41.384 35.096 -12.820 1.00 0.00 O HETATM 712 CF1 23Y A 102 42.336 34.184 -12.184 1.00 0.00 C HETATM 713 OF1 23Y A 102 43.620 34.852 -12.062 1.00 0.00 O HETATM 714 CF2 23Y A 102 41.888 33.747 -10.750 1.00 0.00 C HETATM 715 OF2 23Y A 102 41.617 32.346 -10.711 1.00 0.00 O HETATM 716 CF3 23Y A 102 40.652 34.523 -10.224 1.00 0.00 C HETATM 717 OF3 23Y A 102 41.074 35.838 -9.865 1.00 0.00 O HETATM 718 CF4 23Y A 102 39.494 34.664 -11.251 1.00 0.00 C HETATM 719 OF4 23Y A 102 38.587 33.571 -11.118 1.00 0.00 O HETATM 720 CF6 23Y A 102 39.202 35.877 -13.509 1.00 0.00 C HETATM 721 OF6 23Y A 102 39.601 35.922 -14.878 1.00 0.00 O HETATM 0 HOF4 23Y A 102 38.296 33.499 -10.185 1.00 0.00 H new HETATM 0 HOF3 23Y A 102 41.409 36.303 -10.660 1.00 0.00 H new HETATM 0 HOF2 23Y A 102 41.340 32.091 -9.806 1.00 0.00 H new HETATM 0 HOE2 23Y A 102 53.740 39.260 -9.949 1.00 0.00 H new HETATM 0 HOC4 23Y A 102 50.836 39.320 -17.704 1.00 0.00 H new HETATM 0 HOC2 23Y A 102 47.186 42.765 -15.269 1.00 0.00 H new HETATM 0 HOB3 23Y A 102 48.011 34.482 -22.438 1.00 0.00 H new HETATM 0 HF62 23Y A 102 38.130 35.688 -13.447 1.00 0.00 H new HETATM 0 HF61 23Y A 102 39.382 36.846 -13.044 1.00 0.00 H new HETATM 0 HCG9 23Y A 102 43.134 34.817 -14.783 1.00 0.00 H new HETATM 0 HCG7 23Y A 102 45.813 36.006 -11.645 1.00 0.00 H new HETATM 0 HCG4 23Y A 102 47.729 36.553 -16.414 1.00 0.00 H new HETATM 0 HCG3 23Y A 102 45.206 37.864 -17.522 1.00 0.00 H new HETATM 0 HCF6 23Y A 102 40.540 35.651 -14.954 1.00 0.00 H new HETATM 0 HCF5 23Y A 102 39.763 33.811 -13.189 1.00 0.00 H new HETATM 0 HCF4 23Y A 102 38.999 35.606 -11.014 1.00 0.00 H new HETATM 0 HCF3 23Y A 102 40.262 33.948 -9.384 1.00 0.00 H new HETATM 0 HCF2 23Y A 102 42.724 33.988 -10.093 1.00 0.00 H new HETATM 0 HCF1 23Y A 102 42.394 33.294 -12.811 1.00 0.00 H new HETATM 0 HCE6 23Y A 102 50.255 38.626 -13.374 1.00 0.00 H new HETATM 0 HCE4 23Y A 102 49.161 37.519 -9.354 1.00 0.00 H new HETATM 0 HCE3 23Y A 102 51.220 38.600 -8.503 1.00 0.00 H new HETATM 0 HCE1 23Y A 102 52.302 39.717 -12.510 1.00 0.00 H new HETATM 0 HCD2 23Y A 102 47.623 36.933 -11.104 1.00 0.00 H new HETATM 0 HCD1 23Y A 102 48.409 37.632 -13.937 1.00 0.00 H new HETATM 0 HCC5 23Y A 102 49.213 37.876 -17.240 1.00 0.00 H new HETATM 0 HCC3 23Y A 102 49.027 42.061 -16.290 1.00 0.00 H new HETATM 0 HCC1 23Y A 102 45.727 39.499 -15.292 1.00 0.00 H new HETATM 0 HCB5 23Y A 102 46.386 38.493 -19.441 1.00 0.00 H new HETATM 0 HCB4 23Y A 102 47.209 37.817 -21.680 1.00 0.00 H new HETATM 0 HCB2 23Y A 102 46.923 33.681 -20.544 1.00 0.00 H new HETATM 0 HCB1 23Y A 102 46.122 34.349 -18.296 1.00 0.00 H new